Methoxy position effect s on donor and acceptor interactions in schiff b ases derive d from ۵- amino-thi adiazole-۲-thiol

The azole compounds are of significant importance to medicina l chemistry because of their biolog ical and ph armaceutical properties. The azole group is present in vari ous drugs su ch as omeprazole, mebe ndazole, as temidazole, and emedastine difumar ate [۱]. The molecules under study have a O— H…N intramolecular hyd rogen bondMeth ods:All calculations w ere done w ith B۳LYP /۶-۳۱۱++G(۲d,۲p) level of theory with Gaussi on ۰۹ [۲]. Topological parameters at bond critical points (BCP) have been analyzed by B ader’s ‘Atom s in molecules’ AIM theory. T he natural bond analyses (NBO) were applied for evalua tion of the hydrogen bond strength in the title compounds.

کلیدواژه ها:

AIM ، NBO ، Hydrogen Bonding ، BCP